5,6-Didehydroginsenoside Rd
HIT212665189
sdf文件结构编辑类似物检索
HIT ID: HIT212665189
Cas No: 1268459-68-2
分子式: C48H80O18
分子量: 945.15
常用名: 5,6-Didehydroginsenoside Rd
氢键受体数 (HBA): 18
氢键供体数 (HBD): 12
LogP: -0.18614861
IUPAC: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,7S,9aR,9bS,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,7S,9aR,9bS,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: [H][C@@]12[#6@H](-[#6]-[#6][C@@]1([#6])[C@]1([#6])[#6]-[#6]=[#6]3C([#6])([#6])[#6@H](-[#6]-[#6][C@]3([#6])[C@@]1([H])[#6]-[#6@H]2-[#8])-[#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8])[C@]([#6])([#6]-[#6]\[#6]=[#6](/[#6])-[#6])[#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8] |t:11|
SMILES: [H][C@@]12[#6@H](-[#6]-[#6][C@@]1([#6])[C@]1([#6])[#6]-[#6]=[#6]3C([#6])([#6])[#6@H](-[#6]-[#6][C@]3([#6])[C@@]1([H])[#6]-[#6@H]2-[#8])-[#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8])[C@]([#6])([#6]-[#6]\[#6]=[#6](/[#6])-[#6])[#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#8] |t:11|
InChI key: ALYHYIXFUOUIHJ-ZHCFMDLLSA-N
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